CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103987_p0 (4104)

Formula C₂₈H₃₃N₃S

MW 443.65

InChIKey YFDDRRGWVCPNBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.98

logP 8.0829

PSA 68.95

MR 141.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.35738

PM7_Total_Energy_ev -4619.64886

PM7_Electronic_Energy_ev -45106.50899

PM7_Dipole_Debye 1.73227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 484.08

PM7_COSMO_Volue_cubic_ang 565.18

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 2.763588660069537

OPENEYE_Name 2-[(3~{R})-1,1-dibutyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-4-phenyl-thiazole

SMILES c1ccc(cc1)c2csc(n2)C3Cc4c5ccccc5[nH]c4C(N3)(CCCC)CCCC

Canonical_SMILES CCCCC1(CCCC)N[C@H](Cc2c1[nH]c1c2cccc1)c1scc(n1)c1ccccc1

InChI 1/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3

InChI_3D 1S/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/t24-/m1/s1

AuxInfo 1/0/N:21,22,25,26,27,28,1,3,4,2,5,7,8,6,9,23,24,18,10,12,11,13,14,19,15,16,17,20,30,29,31,32/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d10s12;d13;;s13;s17s18;s16;;;s20;s20;s21;s22;s23s25;s24s26;s15d17;s14s16;s19s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:6.772,-5.6468,0;;5.782,-5.7876,0;7.1505,-4.7212,0;-.3143,.9606,0;.9816,-.2059,0;5.1641,-4.9948,0;6.5326,-3.9283,0;.3605,1.7075,0;3.9221,-3.3046,0;1.6513,.5386,0;5.5363,-4.0611,0;2.6563,.5419,0;1.3429,1.4971,0;4.9216,-3.2723,0;2.9705,1.497,0;4.3684,-1.7477,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.1679,6.1081,0;7.3387,3.8277,0;3.2926,3.3269,0;4.7962,2.2353,0;2.5428,5.181,0;6.4912,3.2969,0;2.9177,4.2539,0;5.6437,2.7661,0;5.1975,-2.3096,0;2.1552,2.0893,0;4.6201,.9615,0;3.5767,-2.3659,0;7.0794,-6.0412,0;-.3337,-.3724,0;5.5948,-6.2513,0;7.6458,-4.6529,0;-.8034,1.0645,0;1.1369,-.6812,0;4.6691,-5.0652,0;6.7219,-3.4655,0;.2068,2.1833,0;3.6427,-3.7193,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;1.7044,5.9206,0;2.6315,6.2955,0;1.9805,6.5716,0;7.0733,4.2515,0;7.6041,3.404,0;7.7624,4.0931,0;2.8291,3.1394,0;3.7562,3.5143,0;4.5308,2.6591,0;5.0616,1.8116,0;2.0793,4.9935,0;3.0064,5.3684,0;6.7566,2.8732,0;6.2258,3.7207,0;2.4542,4.0665,0;3.3813,4.4414,0;5.3783,3.1899,0;5.9091,2.3424,0;2.1548,2.5893,0;5.109,1.0662,0;

Duplicates CHEMBL103987_p0;CHEMBL1202952_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.sdf

Formula	C₂₈H₃₃N₃S
MW	443.65
InChIKey	YFDDRRGWVCPNBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.98
logP	8.0829
PSA	68.95
MR	141.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.35738
PM7_Total_Energy_ev	-4619.64886
PM7_Electronic_Energy_ev	-45106.50899
PM7_Dipole_Debye	1.73227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	484.08
PM7_COSMO_Volue_cubic_ang	565.18
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	2.763588660069537
OPENEYE_Name	2-[(3~{R})-1,1-dibutyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]-4-phenyl-thiazole
SMILES	c1ccc(cc1)c2csc(n2)C3Cc4c5ccccc5[nH]c4C(N3)(CCCC)CCCC
Canonical_SMILES	CCCCC1(CCCC)N[C@H](Cc2c1[nH]c1c2cccc1)c1scc(n1)c1ccccc1
InChI	1/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3
InChI_3D	1S/C28H33N3S/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)29-26)18-24(31-28)27-30-25(19-32-27)20-12-8-7-9-13-20/h7-15,19,24,29,31H,3-6,16-18H2,1-2H3/t24-/m1/s1
AuxInfo	1/0/N:21,22,25,26,27,28,1,3,4,2,5,7,8,6,9,23,24,18,10,12,11,13,14,19,15,16,17,20,30,29,31,32/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;s11;d9s11;d10s12;d13;;s13;s17s18;s16;;;s20;s20;s21;s22;s23s25;s24s26;s15d17;s14s16;s19s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:6.772,-5.6468,0;;5.782,-5.7876,0;7.1505,-4.7212,0;-.3143,.9606,0;.9816,-.2059,0;5.1641,-4.9948,0;6.5326,-3.9283,0;.3605,1.7075,0;3.9221,-3.3046,0;1.6513,.5386,0;5.5363,-4.0611,0;2.6563,.5419,0;1.3429,1.4971,0;4.9216,-3.2723,0;2.9705,1.497,0;4.3684,-1.7477,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.1679,6.1081,0;7.3387,3.8277,0;3.2926,3.3269,0;4.7962,2.2353,0;2.5428,5.181,0;6.4912,3.2969,0;2.9177,4.2539,0;5.6437,2.7661,0;5.1975,-2.3096,0;2.1552,2.0893,0;4.6201,.9615,0;3.5767,-2.3659,0;7.0794,-6.0412,0;-.3337,-.3724,0;5.5948,-6.2513,0;7.6458,-4.6529,0;-.8034,1.0645,0;1.1369,-.6812,0;4.6691,-5.0652,0;6.7219,-3.4655,0;.2068,2.1833,0;3.6427,-3.7193,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;1.7044,5.9206,0;2.6315,6.2955,0;1.9805,6.5716,0;7.0733,4.2515,0;7.6041,3.404,0;7.7624,4.0931,0;2.8291,3.1394,0;3.7562,3.5143,0;4.5308,2.6591,0;5.0616,1.8116,0;2.0793,4.9935,0;3.0064,5.3684,0;6.7566,2.8732,0;6.2258,3.7207,0;2.4542,4.0665,0;3.3813,4.4414,0;5.3783,3.1899,0;5.9091,2.3424,0;2.1548,2.5893,0;5.109,1.0662,0;
Duplicates	CHEMBL103987_p0;CHEMBL1202952_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103987_p0.sdf